Gaussian 09 GINC-KIMIK2069 CBGUSER 000038515 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,6,13,11,12,7,8,9,14,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s1s2s9;s7;s8;s11s12;s3s9;s14;s4;s6;s6;s6;s7;s8;s9;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14023.inp" -scrdir="/scratch/" chk=000038515.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 9 11 11 12 12 13 14 15 15 15 4 10 10 14 5 6 16 7 8 17 18 19 11 20 12 21 10 14 22 23 13 24 13 25 26 15 27 28 29 1.4314 1.3673 1.2228 1.2296 1.5102 1.5246 1.0982 1.3855 1.3856 1.0962 1.0967 1.0924 1.3948 1.086 1.3947 1.0862 1.5088 1.5156 1.0954 1.0956 1.3949 1.0862 1.3948 1.0861 1.0862 1.5075 1.0935 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 1 1 1 5 5 6 4 4 7 4 4 4 17 17 18 5 5 11 5 5 12 10 10 10 14 14 22 1 1 2 7 7 13 8 8 13 11 11 12 3 3 9 14 14 14 27 27 28 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 5 6 16 6 16 16 7 8 8 17 18 19 18 19 19 11 20 20 12 21 21 14 22 23 22 23 23 2 9 9 13 24 24 13 25 25 12 26 26 9 15 15 27 28 29 28 29 29 115.5319 109.2587 109.4452 107.7085 112.066 108.2786 109.978 119.3365 119.3243 121.3393 111.4496 110.9511 113.4335 107.6799 107.6376 105.3373 119.3307 122.0357 118.6283 119.3285 121.2217 119.4496 116.6014 107.8442 107.7366 107.4012 107.2888 109.8809 125.6532 108.6683 125.673 119.9976 120.0152 119.9869 120.0045 119.9999 119.9955 119.9995 120.0007 119.9998 123.2559 120.7456 115.9885 109.7366 109.5725 109.6012 108.9253 108.7646 110.2233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 10 4 4 1 1 6 6 16 16 1 1 1 5 5 5 16 16 16 4 4 8 8 4 4 7 7 5 5 20 20 5 5 21 21 14 14 22 22 23 23 10 10 22 22 23 23 7 7 24 24 8 8 25 25 3 3 3 9 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 4 4 4 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 5 6 16 2 9 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 11 20 11 20 12 21 12 21 13 24 13 24 13 25 13 25 1 2 1 2 1 2 3 15 3 15 3 15 12 26 12 26 11 26 11 26 27 28 29 27 28 29 -179.994 -56.9445 62.5985 -0.0021 179.179 31.46 -148.5176 -90.0159 90.0065 148.5077 -31.47 -41.6303 -161.6193 80.0446 79.7384 -40.2505 -158.5866 -159.7667 80.2444 -38.0917 -179.9842 0.8644 -0.0071 -179.1585 179.9832 -0.1512 0.006 179.8716 -0.0007 -179.7978 179.1797 -0.6174 0.0028 179.9538 -179.8652 0.0858 -178.5693 0.6116 60.5946 -120.2245 -57.9631 121.2178 -2.3822 178.7679 118.6885 -60.1614 -123.2262 57.9239 0.0094 -179.9354 179.8066 -0.1382 -0.0104 179.9343 -179.9615 -0.0167 2.3537 -117.2019 121.7298 -178.7653 61.6791 -59.3892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6263 LenP2D= 20751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00132 0.00195 0.00223 0.00285 0.00440 0.01685 0.02103 0.02156 0.02156 0.02162 0.02176 0.02181 0.02225 0.02243 0.02417 0.03097 0.04106 0.04267 0.04696 0.05516 0.05586 0.05657 0.06293 0.07023 0.07413 0.08423 0.09838 0.13067 0.15278 0.15526 0.15791 0.15942 0.15976 0.15981 0.15999 0.16002 0.16060 0.16221 0.16854 0.17135 0.18604 0.19503 0.21979 0.22038 0.22712 0.23062 0.23744 0.23944 0.25156 0.26531 0.27647 0.29261 0.31127 0.31648 0.32266 0.33189 0.33905 0.34022 0.34057 0.34166 0.34293 0.34476 0.34533 0.34796 0.34914 0.35202 0.35252 0.35261 0.35266 0.35377 0.35562 0.42437 0.43005 0.46096 0.46544 0.47873 0.47918 0.49875 0.87667 0.90376 RFO step: Lambda=-5.37426535D-09. 1 2 3 0.00249556 0.00000305 0.00000000 0.00000169 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.86902 2.62627 2.37289 2.37340 2.86695 2.90636 2.08844 2.67971 2.67547 2.08588 2.08718 2.08515 2.66712 2.07028 2.67160 2.07324 2.88271 2.92839 2.07763 2.09238 2.67479 2.07068 2.67036 2.07040 2.07060 2.86677 2.07953 2.09359 2.08819 2.03664 1.86255 1.88147 1.86628 1.99187 1.93867 1.91706 2.11244 2.08985 2.08041 1.93236 1.91400 1.93053 1.88590 1.90691 1.89316 2.09995 2.08673 2.09622 2.10394 2.08887 2.09037 1.96436 1.91802 1.87168 1.90349 1.88958 1.91605 2.16263 1.92701 2.19352 2.09847 2.09162 2.09309 2.09443 2.09261 2.09610 2.08910 2.09663 2.09743 2.09420 2.15066 2.03816 1.92633 1.91094 1.92298 1.90331 1.93723 1.86176 2.60408 -1.53232 0.52814 -0.01064 3.13817 0.88049 -2.29508 -1.19580 1.91180 2.90868 -0.26690 -1.02345 -3.10290 1.09300 1.04210 -1.03736 -3.12465 -3.05094 1.15279 -0.93450 3.10596 -0.06124 -0.00183 3.11416 -3.09796 0.04785 0.01027 -3.12710 -0.00762 3.13093 -3.12346 0.01509 -0.00928 3.14152 3.12809 -0.00429 2.14753 -0.98669 0.02245 -3.11177 -2.05945 1.08951 -1.97103 1.18985 0.16228 -2.96003 2.24643 -0.87587 0.00864 -3.14028 -3.12990 0.00436 -0.00024 -3.13450 3.13213 -0.00213 0.16927 -1.92600 2.31484 -2.99229 1.19562 -0.84673 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00008 0.00002 -0.00007 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00014 0.00008 0.00005 -0.00003 -0.00008 0.00012 0.00005 0.00006 -0.00011 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00007 0.00002 -0.00001 0.00005 -0.00005 0.00004 -0.00004 -0.00135 -0.00135 -0.00139 0.00017 0.00032 -0.00048 -0.00042 -0.00043 -0.00037 -0.00046 -0.00040 0.00006 0.00004 0.00003 0.00005 0.00003 0.00002 0.00010 0.00008 0.00007 0.00006 0.00004 0.00000 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00195 -0.00179 -0.00188 -0.00172 -0.00210 -0.00194 0.00005 0.00008 0.00005 0.00007 0.00013 0.00015 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00073 0.00079 0.00082 0.00070 0.00077 0.00080 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00007 -0.00001 0.00009 0.00005 0.00001 0.00004 0.00002 0.00001 -0.00019 -0.00030 -0.00015 -0.00026 -0.00019 -0.00031 0.00014 0.00014 0.00014 0.00012 0.00012 0.00012 0.00015 0.00015 0.00015 -0.00011 -0.00015 0.00000 -0.00004 0.00013 0.00013 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00003 -0.00003 -0.00009 -0.00010 -0.00007 -0.00007 -0.00010 -0.00009 -0.00004 -0.00004 0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00049 0.00059 0.00048 0.00048 0.00059 0.00048 0.00007 -0.00004 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00004 -0.00009 -0.00002 -0.00001 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00015 0.00007 0.00004 -0.00004 -0.00010 0.00018 0.00004 0.00007 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 0.00000 -0.00004 0.00008 -0.00012 0.00003 0.00005 -0.00130 -0.00134 -0.00135 0.00018 0.00033 -0.00067 -0.00072 -0.00057 -0.00063 -0.00065 -0.00071 0.00020 0.00018 0.00017 0.00017 0.00015 0.00014 0.00025 0.00023 0.00022 -0.00006 -0.00011 0.00000 -0.00006 0.00006 0.00009 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00201 -0.00185 -0.00191 -0.00175 -0.00219 -0.00203 -0.00002 0.00001 -0.00005 -0.00003 0.00009 0.00011 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00121 0.00139 0.00130 0.00118 0.00136 0.00127 2.86910 2.62622 2.37290 2.37337 2.86694 2.90633 2.08844 2.67971 2.67547 2.08588 2.08719 2.08516 2.66713 2.07028 2.67160 2.07324 2.88271 2.92847 2.07760 2.09235 2.67478 2.07068 2.67037 2.07040 2.07060 2.86679 2.07953 2.09360 2.08817 2.03667 1.86259 1.88138 1.86626 1.99186 1.93870 1.91711 2.11245 2.08982 2.08042 1.93235 1.91403 1.93053 1.88591 1.90689 1.89315 2.09994 2.08674 2.09622 2.10393 2.08889 2.09036 1.96421 1.91809 1.87172 1.90345 1.88948 1.91623 2.16267 1.92708 2.19341 2.09848 2.09161 2.09309 2.09443 2.09261 2.09610 2.08910 2.09664 2.09742 2.09424 2.15068 2.03809 1.92633 1.91090 1.92306 1.90319 1.93726 1.86181 2.60278 -1.53367 0.52680 -0.01045 3.13850 0.87982 -2.29581 -1.19638 1.91118 2.90802 -0.26761 -1.02325 -3.10273 1.09316 1.04227 -1.03721 -3.12450 -3.05069 1.15302 -0.93428 3.10591 -0.06135 -0.00183 3.11410 -3.09790 0.04793 0.01028 -3.12707 -0.00763 3.13092 -3.12342 0.01513 -0.00928 3.14153 3.12807 -0.00431 2.14552 -0.98854 0.02054 -3.11352 -2.06164 1.08748 -1.97105 1.18986 0.16222 -2.96005 2.24652 -0.87576 0.00867 -3.14029 -3.12988 0.00435 -0.00025 -3.13448 3.13211 -0.00212 0.17049 -1.92462 2.31614 -2.99111 1.19697 -0.84545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.009843 0.002496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.868001e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 9 11 11 12 12 13 14 15 15 15 4 10 10 14 5 6 16 7 8 17 18 19 11 20 12 21 10 14 22 23 13 24 13 25 26 15 27 28 29 1.5182 1.3898 1.2557 1.2559 1.5171 1.538 1.1052 1.418 1.4158 1.1038 1.1045 1.1034 1.4114 1.0955 1.4138 1.0971 1.5255 1.5496 1.0994 1.1072 1.4154 1.0958 1.4131 1.0956 1.0957 1.517 1.1004 1.1079 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 1 1 1 5 5 6 4 4 7 4 4 4 17 17 18 5 5 11 5 5 12 10 10 10 14 14 22 1 1 2 7 7 13 8 8 13 11 11 12 3 3 9 14 14 14 27 27 28 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 5 6 16 6 16 16 7 8 8 17 18 19 18 19 19 11 20 20 12 21 21 14 22 23 22 23 23 2 9 9 13 24 24 13 25 25 12 26 26 9 15 15 27 28 29 28 29 29 116.6911 106.7165 107.8004 106.93 114.1256 111.0778 109.8397 121.0339 119.7393 119.1985 110.716 109.6644 110.6109 108.0543 109.2581 108.47 120.3181 119.561 120.1046 120.5467 119.6837 119.7691 112.5497 109.8942 107.2396 109.0621 108.2647 109.7816 123.9094 110.4097 125.6795 120.2337 119.8408 119.9252 120.0021 119.898 120.0978 119.6968 120.1282 120.1737 119.9887 123.2236 116.7779 110.3704 109.4887 110.1788 109.0517 110.995 106.6707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 10 4 4 1 1 6 6 16 16 1 1 1 5 5 5 16 16 16 4 4 8 8 4 4 7 7 5 5 20 20 5 5 21 21 14 14 22 22 23 23 10 10 22 22 23 23 7 7 24 24 8 8 25 25 3 3 3 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 4 4 4 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 5 6 16 2 9 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 11 20 11 20 12 21 12 21 13 24 13 24 13 25 13 25 1 2 1 2 1 2 3 15 3 15 3 15 12 26 12 26 11 26 11 26 27 28 29 27 28 149.203 -87.7957 30.2603 -0.6094 179.8039 50.4485 -131.4987 -68.5145 109.5383 166.655 -15.2922 -58.6391 -177.7832 62.6241 59.7077 -59.4364 -179.0291 -174.806 66.0499 -53.5428 177.9586 -3.5087 -0.1046 178.4282 -177.5003 2.7415 0.5884 -179.1699 -0.4364 179.3892 -178.9611 0.8644 -0.5315 179.9959 179.2266 -0.2461 123.0444 -56.5333 1.2862 -178.2915 -117.9979 62.4244 -112.9316 68.1735 9.2977 -169.5972 128.7112 -50.1837 0.4953 -179.9246 -179.3302 0.25 -0.0136 -179.5935 179.458 -0.122 9.6986 -110.352 132.6303 -171.4457 68.5038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,6,13,11,12,7,8,9,14,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s1s2s9;s7;s8;s11s12;s3s9;s14;s4;s6;s6;s6;s7;s8;s9;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305187 0.000000 4.222132 2.692048 0.000000 1.431412 2.713439 5.182056 0.000000 2.399111 4.200303 6.543589 1.510218 0.000000 2.413813 2.743176 5.256608 1.524633 2.516994 0.000000 2.753598 4.897977 6.908008 2.500175 1.385549 3.329256 0.000000 3.626364 5.140470 7.625993 2.500081 1.385621 3.329063 2.415934 0.000000 2.338077 2.433787 2.419261 3.672968 4.720266 4.205382 4.798166 5.943885 0.000000 1.367326 1.222792 2.883805 2.367633 3.663014 2.836626 4.096518 4.792193 1.508761 0.000000 4.117179 6.279325 8.271083 3.781904 2.399724 4.553531 1.394832 2.789665 6.089838 5.471914 0.000000 4.745366 6.470160 8.879431 3.781753 2.399682 4.553311 2.789609 1.394742 7.027957 6.010354 2.415896 0.000000 4.941614 6.954599 9.163692 4.281142 2.770925 5.055561 2.415921 2.415849 7.090252 6.293935 1.394867 1.394777 0.000000 3.730349 2.923015 1.229575 4.932621 6.128434 5.225108 6.283411 7.308378 1.515616 2.573196 7.592280 8.460037 8.584227 0.000000 4.900456 4.421408 2.383226 6.221446 7.270584 6.586596 7.218062 8.499093 2.563621 3.929926 8.433202 9.552552 9.523412 1.507536 0.000000 2.052146 2.702826 5.232289 1.098203 2.127713 2.162100 3.333612 2.610622 4.008865 2.640776 4.486107 3.978295 4.741524 5.130320 6.478778 0.000000 2.563953 3.050014 5.197543 2.179104 2.950481 1.096201 3.317348 3.981751 4.052389 2.941914 4.539414 5.045300 5.275526 5.055562 6.301906 3.061962 0.000000 3.349988 3.748682 6.309735 2.173237 2.643976 1.096682 3.543280 3.058766 5.287743 3.909246 4.538266 4.170916 4.797520 6.319067 7.682625 2.647484 1.770472 0.000000 2.879382 2.235918 4.748749 2.200588 3.458077 1.092415 4.357371 4.149307 4.218604 2.796045 5.612934 5.452910 6.072763 4.965488 6.412584 2.427016 1.766552 1.740645 0.000000 2.473385 4.635350 6.334681 2.730451 2.166936 3.413792 1.086036 3.409078 4.143673 3.696172 2.139305 3.875361 3.390633 5.609281 6.429306 3.697215 3.109249 3.868983 4.379877 0.000000 3.994555 5.067286 7.650829 2.716123 2.158732 3.404573 3.403954 1.086212 6.243417 4.955878 3.875840 2.148226 3.396438 7.492025 8.778166 2.427870 4.275386 3.037450 3.991818 4.315011 0.000000 2.578151 3.107675 3.085356 3.934891 4.793423 4.796573 4.831516 5.935833 1.095413 2.118767 6.017389 6.935290 6.970450 2.118971 2.790766 4.136705 4.773364 5.830247 4.903310 4.257924 6.259752 0.000000 2.555795 3.111472 3.107718 3.909293 4.760266 4.301388 4.555444 6.090126 1.095589 2.117501 5.788927 7.060308 6.932553 2.117632 2.772008 4.500100 3.882888 5.351484 4.486610 3.712364 6.543318 1.793456 0.000000 4.758944 6.979159 8.753658 4.652897 3.385839 5.356788 2.154319 3.875845 6.480222 6.072572 1.086184 3.400115 2.154050 7.969634 8.655347 5.433441 5.162981 5.400911 6.424239 2.458576 4.962014 6.388908 6.028132 0.000000 5.704795 7.282319 9.755727 4.652529 3.385670 5.356977 3.875741 2.154033 7.991950 6.918563 3.400142 1.086133 2.154018 9.395701 10.521785 4.676839 5.940406 4.846499 6.174679 4.961468 2.471858 7.870827 8.086261 4.297013 0.000000 5.993862 8.037397 10.212610 5.367298 3.857080 6.105765 3.400219 3.400119 8.089272 7.353441 2.154173 2.154083 1.086155 9.594003 10.474749 5.806079 6.285992 5.786444 7.129727 4.283882 4.291878 7.925959 7.887229 2.480833 2.480845 0.000000 5.809554 4.980376 2.505926 7.061966 8.203350 7.308919 8.224077 9.407692 3.489378 4.711070 9.469573 10.513801 10.541641 2.140535 1.093532 7.254085 7.036961 8.400134 7.003493 7.446870 9.615530 3.777305 3.753429 9.713858 11.465530 11.510955 0.000000 5.069503 4.864009 3.071235 6.429329 7.370263 7.024241 7.291668 8.545894 2.832891 4.247171 8.432386 9.537675 9.487140 2.137859 1.092731 6.607628 6.831307 8.111635 6.923863 6.553003 8.841190 2.617331 3.155801 8.636651 10.483271 10.401471 1.779043 0.000000 5.030629 4.846177 3.095801 6.384207 7.317229 6.667445 7.080609 8.621439 2.816036 4.223697 8.239393 9.595834 9.426622 2.138193 1.092693 6.812613 6.214119 7.744982 6.609530 6.182763 9.012368 3.157170 2.578348 8.343056 10.612438 10.339217 1.777228 1.792634 0.000000 1.6619340 0.2448431 0.2230230 -9.96441 -9.92537 -9.91337 -9.90571 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0.74594 0.75772 0.76434 0.78835 0.82153 0.83782 0.85067 0.86775 0.90937 0.91096 0.92483 0.93875 0.95239 0.98917 0.99319 1.03106 1.04080 1.05551 1.06598 1.09903 1.10711 1.11685 1.13812 1.14475 1.17033 1.17867 1.22172 1.22949 1.26158 1.33420 1.33787 1.38924 1.49749 1.62173 1.67297 1.81187 22.32811 22.38094 22.46372 22.52385 22.55972 22.59684 22.62021 22.63792 22.64496 22.66986 22.69463 22.80397 41.52109 41.53591 41.55975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80979 -18.75940 -18.75588 -10.03177 -9.99543 -9.96441 -9.92537 -9.91337 -9.90571 -9.90503 -9.90423 -9.90354 -9.90124 -9.90116 -9.88088 -1.03668 -0.97195 -0.95258 -0.79535 -0.74506 -0.71815 -0.68479 -0.67695 -0.65958 -0.60630 -0.56147 -0.54795 -0.51067 -0.48436 -0.47197 -0.45624 -0.44919 -0.42462 -0.42198 -0.41172 -0.40557 -0.39652 -0.39260 -0.38252 -0.37925 -0.36460 -0.35787 -0.34856 -0.34276 -0.32809 -0.32323 -0.31698 -0.31226 -0.30348 -0.29204 -0.26427 -0.23287 -0.22885 -0.22574 -0.19345 -0.06098 -0.04418 -0.03771 -0.03540 0.06616 0.07768 0.09194 0.09946 0.10097 0.11050 0.11515 0.12477 0.13177 0.13917 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2.335651 0.000000 4.126746 4.150462 0.000000 1.518222 2.790026 5.441659 0.000000 2.435510 4.151094 5.986977 1.517124 0.000000 2.469415 3.369572 6.524614 1.537981 2.564073 0.000000 2.923907 5.078506 6.250322 2.555533 1.418044 3.236255 0.000000 3.612396 4.888666 6.720259 2.537152 1.415798 3.570309 2.444209 0.000000 2.395229 2.477538 2.434005 3.813370 4.767268 4.495802 5.079743 5.818520 0.000000 1.389760 1.255677 3.463122 2.476275 3.661006 3.220571 4.303182 4.638021 1.525467 0.000000 4.266522 6.390718 7.176484 3.850128 2.454272 4.521497 1.411380 2.821242 6.314292 5.621736 0.000000 4.770513 6.246142 7.598645 3.841433 2.457185 4.766691 2.826200 1.413752 6.929638 5.888052 2.445830 0.000000 5.036415 6.894334 7.806913 4.356420 2.839937 5.157642 2.450974 2.448147 7.146222 6.305196 1.415437 1.413094 0.000000 3.544082 3.100499 1.255950 4.840372 5.673929 5.759078 6.095025 6.487556 1.549636 2.557630 7.200855 7.544353 7.864056 0.000000 4.481145 3.170092 2.442676 5.553047 6.583471 6.355414 7.225072 7.270498 2.611708 3.215891 8.388657 8.435648 8.942546 1.517031 0.000000 2.122160 2.389627 5.454125 1.105154 2.174626 2.177264 3.460857 2.641426 4.019996 2.542541 4.623596 4.050629 4.862198 4.786791 5.245791 0.000000 2.706743 4.075256 6.739575 2.187417 2.834782 1.103803 2.991787 4.037182 4.648148 3.639689 4.248399 5.039654 5.128420 6.050775 6.817904 3.096858 0.000000 3.436692 4.155287 7.482888 2.174518 2.816737 1.104489 3.588881 3.467507 5.543544 4.190298 4.671452 4.577007 5.087061 6.732811 7.251981 2.550414 1.787160 0.000000 2.738227 2.895824 6.453394 2.185794 3.511141 1.103416 4.235188 4.466700 4.262331 3.005101 5.569347 5.748158 6.213996 5.521845 5.908271 2.483585 1.799813 1.791540 0.000000 2.699995 4.989749 5.992158 2.763401 2.178058 3.174366 1.095544 3.436341 4.622643 4.059263 2.177918 3.921595 3.443772 5.796800 6.997115 3.813456 2.633807 3.760041 4.053449 0.000000 3.915877 4.647284 6.847405 2.736547 2.178659 3.755673 3.439096 1.097113 5.980839 4.675946 3.918298 2.177742 3.440596 6.519908 7.090001 2.383899 4.469445 3.547160 4.472497 4.343333 0.000000 2.399472 3.338317 2.542777 3.917670 4.589274 4.630673 4.599890 5.732258 1.099432 2.162687 5.740892 6.689990 6.696246 2.173239 3.521632 4.366049 4.562735 5.696626 4.609349 4.023377 6.088597 0.000000 3.094438 2.801315 3.176817 4.418925 5.529667 4.771458 5.813801 6.652610 1.107238 2.134054 7.108054 7.815312 8.016197 2.168604 2.788037 4.641734 4.856880 5.838139 4.326101 5.236005 6.788806 1.805188 0.000000 4.945518 7.187734 7.623974 4.728840 3.445381 5.266925 2.175261 3.916959 6.812875 6.305532 1.095759 3.439023 2.179822 7.734539 9.018986 5.589921 4.799936 5.473247 6.294286 2.506166 5.013980 6.099595 7.561043 0.000000 5.703486 6.955609 8.318452 4.713760 3.447373 5.635077 3.921795 2.177888 7.801975 6.721434 3.440431 1.095609 2.179442 8.294627 9.094769 4.731707 6.005661 5.326322 6.570568 5.017154 2.504595 7.625691 8.711521 4.346666 0.000000 6.096560 7.970548 8.655535 5.452091 3.935649 6.216552 3.443504 3.442172 8.142348 7.363805 2.181966 2.180343 1.095715 8.807546 9.919301 5.937360 6.137007 6.093010 7.285113 4.348612 4.346564 7.635819 9.030461 2.512062 2.513249 0.000000 5.312897 4.044661 2.594272 6.333402 7.244314 7.265264 7.910046 7.791329 3.542834 4.130609 8.981861 8.885952 9.433978 2.162069 1.100437 5.941591 7.768227 8.118321 6.873718 7.764012 7.558428 4.327544 3.829089 9.621927 9.460863 10.362384 0.000000 5.045831 3.690172 3.096358 6.176663 7.307740 6.772515 7.876149 8.109284 2.937178 3.736112 9.098104 9.308033 9.757385 2.156433 1.107878 5.950095 7.155276 7.709834 6.200355 7.523612 7.960381 3.839844 2.685415 9.672240 10.018964 10.752929 1.798408 0.000000 4.179117 2.405448 3.216356 5.010403 6.156574 5.750479 6.973395 6.763430 2.798174 2.849709 8.183613 8.012507 8.652726 2.163094 1.105021 4.548238 6.352343 6.558663 5.235285 6.836177 6.459580 3.835810 2.975792 8.911107 8.628240 9.665926 1.817524 1.775066 0.000000 1.1036275 0.2732676 0.2495784 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6324 LenP2D= 20907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.03D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.071160381677 -690.179540030991 -0.108379649314 -690.251568464630 -0.072028433638 -689.827918439007 0.423650025623 -690.411250391590 -0.583331952583 -690.437638958851 -0.026388567261 -690.440349649084 -0.002710690233 -690.440593364699 -0.000243715616 -690.440605450332 -0.000012085633 -690.440608440585 -0.000002990253 -690.440572145011 0.000036295575 -690.440572356131 -0.000000211121 -690.440572328500 0.000000027632 -690.440572432850 -0.000000104350 -690.440572440670 -0.000000007821 -690.440572441045 -0.000000000375 -690.440572441080 -0.000000000035 -690.440572441094 -0.000000000014 -690.440572441 18 6.881369934443e+02 -3.494733272166e+03 1.174810345777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.82263172e-01 -1.43654018e+00 7.75794538e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000881130 -0.027720343 -0.003024994 0.003296987 0.034470709 -0.005404426 0.017138745 0.034024852 0.000525732 -0.020953657 0.023669642 0.000397375 0.031344768 0.005637397 -0.001255262 -0.007353687 0.017640272 0.010941389 -0.002252021 -0.016201439 0.010834639 -0.009936425 0.008534873 -0.006701185 0.000835380 -0.000897233 0.001272327 0.022401790 -0.021801281 -0.000216609 -0.002290559 -0.009735000 0.005177322 -0.009815013 0.006840996 -0.004455341 -0.012363386 -0.006527739 -0.000083710 -0.001840302 -0.011908619 -0.002074161 0.002016764 -0.000381832 0.001616201 0.001685790 0.006078061 -0.004132033 -0.000846279 -0.005135360 0.004172485 -0.007527066 -0.001205493 0.001134446 0.005319768 -0.000018613 -0.002828524 0.007026207 0.000101357 -0.000362465 0.002677758 0.005958106 -0.003330277 -0.004278575 -0.009672202 -0.001828338 -0.004652648 -0.009901611 0.000838631 -0.001002930 -0.005982482 0.002790757 -0.005170153 0.002878064 -0.002956564 -0.006030402 -0.002932391 -0.000304036 0.004149258 0.002144767 -0.000163535 -0.001108800 -0.008667093 -0.004620782 -0.001352440 -0.009290364 0.004040937 0.034470709 0.010213416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.469972762636 -690.469988072104 -0.000015309468 -690.469988058014 0.000000014090 -690.469988137123 -0.000000079110 -690.469988178402 -0.000000041279 -690.469988183240 -0.000000004838 -690.469988183469 -0.000000000229 -690.469988183506 -0.000000000038 -690.469988183505 0.000000000001 -690.469988184 9 6.870916586652e+02 -3.471218876746e+03 1.163603638390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814635 -18.771086 -18.766313 -10.043369 -10.004898 -9.973586 -9.927948 -9.922929 -9.913995 -9.913116 -9.912752 -9.912417 -9.911225 -9.899901 -9.899349 -1.016218 -0.962438 -0.939510 -0.787074 -0.737925 -0.714487 -0.681184 -0.669505 -0.660639 -0.597056 -0.558682 -0.544939 -0.508204 -0.487204 -0.471220 -0.457455 -0.439017 -0.423877 -0.412949 -0.410499 -0.398897 -0.395597 -0.392776 -0.379093 -0.377634 -0.364497 -0.360406 -0.348138 -0.338974 -0.334378 -0.324952 -0.318900 -0.311609 -0.308496 -0.296850 -0.265097 -0.240371 -0.232588 -0.228828 -0.209700 -0.077796 -0.052704 -0.048500 -0.043520 0.049732 0.080657 0.091149 0.094291 0.100762 0.104905 0.115489 0.122762 0.125362 0.127822 0.135604 0.143827 0.146687 0.151525 0.156993 0.164231 0.168962 0.173551 0.188101 0.193242 0.203029 0.206779 0.212691 0.216705 0.230355 0.250303 0.255811 0.262847 0.268345 0.272406 0.275783 0.289651 0.295757 0.306033 0.325997 0.335386 0.338520 0.342963 0.346695 0.356666 0.363835 0.372097 0.379879 0.384885 0.394571 0.401529 0.408791 0.413152 0.420668 0.430371 0.448400 0.454697 0.470186 0.474780 0.484062 0.489945 0.503489 0.508052 0.526517 0.563735 0.577004 0.602689 0.621706 0.632610 0.657491 0.661173 0.685329 0.708290 0.713042 0.731927 0.735604 0.771776 0.825156 0.837885 0.859126 0.864979 0.891373 0.903297 0.914223 0.920043 0.934857 0.961036 0.995360 1.008887 1.023042 1.041096 1.063623 1.089925 1.098925 1.109219 1.117040 1.130834 1.152127 1.162852 1.168858 1.204590 1.222202 1.290758 1.314915 1.347192 1.481923 1.624356 1.664864 1.739575 22.304657 22.340079 22.470750 22.510794 22.549376 22.591002 22.600396 22.617647 22.625291 22.652376 22.676786 22.771368 41.496616 41.521725 41.529880 29.115438 29.117141 29.117104 15.957721 15.958070 15.958934 15.953951 15.954720 15.954828 15.955881 15.956066 15.956029 15.954749 15.955970 15.954602 2.479624 2.651537 2.802233 1.505551 1.559082 1.579175 1.604551 1.556232 1.492644 1.587496 1.473445 1.602133 1.576389 1.656370 1.099502 1.416364 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2.794360 2.890050 3.027404 2.833942 2.644549 2.626378 2.691964 2.650370 2.625602 2.738824 2.554865 2.628051 2.841345 2.781025 2.897900 2.728423 2.810121 2.923323 5.046874 5.170693 5.216980 57.409385 57.410797 57.403735 57.412952 57.405887 57.403602 57.376651 57.396210 57.386638 57.390510 57.397013 57.381979 105.850293 105.844736 105.842514 6.870916586652D+02 PT8158.200S Sat May 6 02:26:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.258323 -0.182946 -0.155835 -0.124654 0.461602 -0.751496 -0.397476 -0.444540 -0.599198 0.281292 -0.233250 -0.234088 -0.245977 0.217089 -0.760518 0.236047 0.220564 0.241534 0.287733 0.255941 0.244144 0.262831 0.254904 0.231285 0.232854 0.234042 0.262655 0.233318 0.230464 0.00000 -9.97359 -9.92795 -9.92293 -9.91399 -9.91312 -9.91275 -9.91242 -9.91123 -9.89990 -9.89935 -1.01622 -0.96244 -0.93951 -0.78707 -0.73793 -0.71449 -0.68118 -0.66950 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81464 -18.77109 -18.76631 -10.04337 -10.00490 -9.97359 -9.92795 -9.92293 -9.91399 -9.91312 -9.91275 -9.91242 -9.91123 -9.89990 -9.89935 -1.01622 -0.96244 -0.93951 -0.78707 -0.73793 -0.71449 -0.68118 -0.66950 -0.66064 -0.59706 -0.55868 -0.54494 -0.50820 -0.48720 -0.47122 -0.45745 -0.43902 -0.42388 -0.41295 -0.41050 -0.39890 -0.39560 -0.39278 -0.37909 -0.37763 -0.36450 -0.36041 -0.34814 -0.33897 -0.33438 -0.32495 -0.31890 -0.31161 -0.30850 -0.29685 -0.26510 -0.24037 -0.23259 -0.22883 -0.20970 -0.07780 -0.05270 -0.04850 -0.04352 0.04973 0.08066 0.09115 0.09429 0.10076 0.10491 0.11549 0.12276 0.12536 0.12782 0.13560 0.14383 0.14669 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13246 0.85920 0.95511 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-77.2955 -96.7833 -85.5054 3.7393 7.9474 -8.2687 9.2326 -10.2552 1.0226 3.7393 7.9474 -8.2687 15.8648 97.8004 5.8639 -43.2142 7.6259 -1.7058 -6.7675 32.9513 21.4640 -10.4513 -4098.9142 -954.6355 -606.4222 332.5607 116.6321 336.8511 -151.0624 -1.2079 -113.0716 -984.1320 -813.0906 -256.4086 -109.2243 38.3181 85.0869 0 -690.4699882 5.509E-9 1.009E-5 6.8642175,-7.6245239,0.7603063,2.7800725,5.9086758,-6.1476077 C01 [X(C12H14O3)] -0.4604815 0.6393482 0.8146979 @ 0.000029464 -0.000029391 0.000005897 0.000004761 -0.000006575 0.000010003 0.000001140 0.000010315 -0.000003388 -0.000028471 0.000031748 0.000003169 -0.000000411 -0.000000495 -0.000004225 -0.000003650 -0.000018034 0.000001329 0.000003111 0.000002692 -0.000004000 0.000004439 0.000011258 0.000003643 -0.000004474 -0.000019805 0.000013414 -0.000020941 0.000004132 0.000003241 -0.000002981 0.000001570 -0.000013969 0.000003247 0.000012730 -0.000003201 0.000001040 0.000007687 -0.000005968 0.000001291 -0.000006628 -0.000009739 -0.000002619 0.000008867 0.000010349 0.000005625 -0.000002056 0.000008307 -0.000001007 -0.000013223 0.000005032 -0.000000849 -0.000006671 0.000013700 -0.000000885 -0.000009404 0.000012465 -0.000002527 -0.000007516 -0.000010082 0.000004069 0.000009522 0.000005857 -0.000002330 -0.000001188 -0.000013310 0.000001458 -0.000006154 -0.000007489 -0.000002465 -0.000000191 -0.000017059 0.000004605 0.000016596 -0.000000739 0.000001507 0.000011348 -0.000013588 0.000003808 0.000008505 0.000002024 0.000005511 -0.000009579 0.000000882 -0.000001464 -0.000000059 0.000007444 192.12659999999994 AuxInfo=1/0/N:15,6,13,11,12,7,8,9,14,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s1s2s9;s7;s8;s11s12;s3s9;s14;s4;s6;s6;s6;s7;s8;s9;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000038515 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,6,13,11,12,7,8,9,14,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s1s2s9;s7;s8;s11s12;s3s9;s14;s4;s6;s6;s6;s7;s8;s9;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4549.inp" -scrdir="/scratch/" chk=000038515-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000043 0.092893 0.032086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.0536118031 178 416 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,6,13,11,12,7,8,9,14,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s1s2s9;s7;s8;s11s12;s3s9;s14;s4;s6;s6;s6;s7;s8;s9;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335650 0.000000 4.126745 4.150462 0.000000 1.518222 2.790025 5.441658 0.000000 2.435511 4.151094 5.986977 1.517124 0.000000 2.469415 3.369573 6.524614 1.537982 2.564073 0.000000 2.923907 5.078506 6.250322 2.555533 1.418044 3.236255 0.000000 3.612396 4.888665 6.720259 2.537152 1.415797 3.570308 2.444209 0.000000 2.395229 2.477539 2.434005 3.813370 4.767269 4.495802 5.079743 5.818520 0.000000 1.389760 1.255677 3.463122 2.476275 3.661007 3.220572 4.303182 4.638021 1.525467 0.000000 4.266523 6.390718 7.176484 3.850128 2.454272 4.521497 1.411380 2.821242 6.314293 5.621737 0.000000 4.770513 6.246142 7.598644 3.841433 2.457184 4.766690 2.826200 1.413752 6.929637 5.888052 2.445829 0.000000 5.036415 6.894333 7.806912 4.356420 2.839936 5.157641 2.450974 2.448147 7.146222 6.305196 1.415437 1.413094 0.000000 3.544082 3.100499 1.255950 4.840371 5.673929 5.759078 6.095024 6.487556 1.549635 2.557630 7.200855 7.544352 7.864056 0.000000 4.481144 3.170092 2.442676 5.553046 6.583471 6.355414 7.225072 7.270498 2.611708 3.215891 8.388657 8.435648 8.942546 1.517031 0.000000 2.122161 2.389626 5.454125 1.105154 2.174627 2.177264 3.460857 2.641426 4.019997 2.542541 4.623596 4.050629 4.862199 4.786791 5.245792 0.000000 2.706742 4.075255 6.739574 2.187417 2.834782 1.103802 2.991787 4.037182 4.648148 3.639689 4.248399 5.039654 5.128419 6.050775 6.817904 3.096857 0.000000 3.436691 4.155286 7.482887 2.174519 2.816737 1.104488 3.588881 3.467507 5.543544 4.190298 4.671452 4.577007 5.087061 6.732810 7.251981 2.550413 1.787160 0.000000 2.738227 2.895824 6.453394 2.185794 3.511142 1.103417 4.235188 4.466700 4.262332 3.005102 5.569348 5.748158 6.213996 5.521846 5.908272 2.483585 1.799813 1.791539 0.000000 2.699995 4.989749 5.992158 2.763402 2.178058 3.174365 1.095544 3.436340 4.622644 4.059264 2.177918 3.921595 3.443772 5.796801 6.997115 3.813456 2.633806 3.760041 4.053449 0.000000 3.915878 4.647284 6.847405 2.736546 2.178659 3.755673 3.439096 1.097114 5.980840 4.675947 3.918298 2.177742 3.440596 6.519908 7.090001 2.383900 4.469444 3.547161 4.472497 4.343333 0.000000 2.399471 3.338317 2.542777 3.917670 4.589274 4.630672 4.599889 5.732258 1.099432 2.162687 5.740893 6.689990 6.696246 2.173239 3.521632 4.366049 4.562734 5.696625 4.609349 4.023378 6.088597 0.000000 3.094437 2.801315 3.176817 4.418924 5.529667 4.771458 5.813800 6.652610 1.107238 2.134054 7.108054 7.815311 8.016196 2.168604 2.788037 4.641734 4.856879 5.838139 4.326102 5.236005 6.788806 1.805188 0.000000 4.945519 7.187734 7.623974 4.728840 3.445380 5.266924 2.175261 3.916959 6.812875 6.305532 1.095759 3.439023 2.179822 7.734539 9.018986 5.589921 4.799936 5.473247 6.294286 2.506166 5.013980 6.099595 7.561043 0.000000 5.703487 6.955610 8.318452 4.713760 3.447373 5.635078 3.921795 2.177889 7.801976 6.721435 3.440431 1.095610 2.179442 8.294627 9.094769 4.731708 6.005662 5.326323 6.570568 5.017155 2.504595 7.625691 8.711521 4.346666 0.000000 6.096560 7.970548 8.655535 5.452091 3.935649 6.216551 3.443504 3.442172 8.142348 7.363805 2.181966 2.180343 1.095715 8.807546 9.919300 5.937360 6.137006 6.093010 7.285113 4.348612 4.346564 7.635819 9.030461 2.512061 2.513249 0.000000 5.312897 4.044661 2.594273 6.333402 7.244314 7.265264 7.910046 7.791329 3.542834 4.130609 8.981861 8.885952 9.433978 2.162069 1.100437 5.941591 7.768227 8.118321 6.873718 7.764012 7.558428 4.327544 3.829089 9.621927 9.460864 10.362383 0.000000 5.045831 3.690172 3.096358 6.176662 7.307741 6.772515 7.876149 8.109283 2.937177 3.736112 9.098104 9.308033 9.757385 2.156433 1.107878 5.950095 7.155275 7.709833 6.200355 7.523612 7.960381 3.839844 2.685414 9.672240 10.018964 10.752929 1.798408 0.000000 4.179117 2.405447 3.216356 5.010402 6.156575 5.750479 6.973394 6.763429 2.798174 2.849709 8.183613 8.012507 8.652726 2.163094 1.105022 4.548238 6.352342 6.558663 5.235285 6.836177 6.459580 3.835810 2.975791 8.911106 8.628241 9.665925 1.817524 1.775066 0.000000 C12H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,6,13,11,12,7,8,9,14,4,5,10,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.1,14.1/rA:29OO1O1CC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;;s1s2s9;s7;s8;s11s12;s3s9;s14;s4;s6;s6;s6;s7;s8;s9;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1036276 0.2732676 0.2495784 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6324 LenP2D= 20907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.03D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.126372180254 -690.030947213405 0.095424966849 -690.329823411754 -0.298876198349 -690.362530992552 -0.032707580799 -690.459650287103 -0.097119294551 -690.467881114739 -0.008230827636 -690.469780162563 -0.001899047824 -690.469959166819 -0.000179004256 -690.469969813181 -0.000010646361 -690.469991180454 -0.000021367273 -690.469990746470 0.000000433983 -690.469991434636 -0.000000688166 -690.469991459095 -0.000000024459 -690.469991501965 -0.000000042870 -690.469991505043 -0.000000003079 -690.469991505062 -0.000000000018 -690.469991505076 -0.000000000015 -690.469991505 17 6.870915892233e+02 -3.471218758877e+03 1.163603566346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782548. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.17D+02 6.01D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 6.69D+01 2.04D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 1.47D-01 5.88D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 3.83D-05 6.53D-04. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 8.48D-09 8.49D-06. 4 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 5.47D-13 6.29D-08. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 3.24D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.163 -18.653 120.104 1.138 8.121 121.086 251.378 -53.625 226.051 1.169 35.138 243.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1294.900S Sat May 6 02:32:19 2017 -18.81464 -18.77110 -18.76631 -10.04338 -10.00490 -9.97359 -9.92796 -9.92293 -9.91399 -9.91311 -9.91275 -9.91241 -9.91122 -9.89990 -9.89934 -1.01622 -0.96244 -0.93951 -0.78707 -0.73793 -0.71449 -0.68118 -0.66950 -0.66064 -0.59706 -0.55868 -0.54494 -0.50820 -0.48721 -0.47122 -0.45746 -0.43902 -0.42388 -0.41295 -0.41050 -0.39890 -0.39560 -0.39278 -0.37909 -0.37763 -0.36450 -0.36041 -0.34814 -0.33897 -0.33438 -0.32495 -0.31890 -0.31161 -0.30849 -0.29685 -0.26510 -0.24038 -0.23258 -0.22883 -0.20970 -0.07780 -0.05270 -0.04850 -0.04352 0.04972 0.08065 0.09115 0.09429 0.10075 0.10490 0.11547 0.12275 0.12537 0.12783 0.13560 0.14383 0.14669 0.15152 0.15699 0.16424 0.16895 0.17352 0.18809 0.19326 0.20302 0.20677 0.21265 0.21672 0.23035 0.25028 0.25580 0.26283 0.26833 0.27240 0.27578 0.28965 0.29575 0.30603 0.32599 0.33537 0.33851 0.34296 0.34671 0.35667 0.36385 0.37210 0.37987 0.38491 0.39462 0.40154 0.40881 0.41314 0.42068 0.43039 0.44840 0.45469 0.47016 0.47478 0.48401 0.48994 0.50348 0.50802 0.52650 0.56371 0.57699 0.60270 0.62170 0.63261 0.65759 0.66118 0.68532 0.70828 0.71301 0.73192 0.73559 0.77177 0.82517 0.83789 0.85912 0.86498 0.89136 0.90329 0.91422 0.92005 0.93486 0.96105 0.99537 1.00887 1.02305 1.04112 1.06364 1.08992 1.09892 1.10922 1.11703 1.13082 1.15213 1.16284 1.16885 1.20459 1.22220 1.29075 1.31492 1.34720 1.48193 1.62436 1.66486 1.73956 22.30466 22.34007 22.47074 22.51079 22.54938 22.59100 22.60039 22.61765 22.62529 22.65238 22.67679 22.77137 41.49661 41.52172 41.52987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.273557 -0.256794 -0.193537 -0.175368 0.514937 -0.696788 -0.368703 -0.453496 -0.582284 0.289074 -0.228133 -0.217487 -0.236755 0.224647 -0.754440 0.250246 0.229709 0.232755 0.244197 0.247118 0.234891 0.277905 0.237260 0.227546 0.228845 0.230739 0.251277 0.231831 0.284363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.273557 -0.256794 -0.193537 0.074878 0.514937 0.009874 -0.121584 -0.218605 -0.067120 0.289074 -0.000587 0.011359 -0.006015 0.224647 0.013031 0.00000 5.39858843e-01 9.21821830e-01 -3.78659827e-01 1.69162894e+02 -1.86533734e+01 1.20103700e+02 1.13811332e+00 8.12096312e+00 1.21086187e+02 -11.1563 -1.9877 -0.0004 0.0006 0.0008 6.1207 6.9641 26.0223 36.5603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7805 25.8831 36.4617 49.2241 81.9833 102.4172 144.9721 158.7151 179.3505 226.6167 249.5828 254.8277 305.4941 347.2868 380.3866 401.8114 472.1542 479.1597 533.2908 533.8426 569.2776 592.0030 616.5030 698.5938 703.9433 764.6375 781.8436 788.7794 814.6497 853.1383 874.0451 919.1607 924.1733 976.2980 981.7136 992.0125 997.9141 1011.8119 1025.7254 1031.6539 1050.0905 1072.4040 1100.1063 1111.4483 1173.8663 1180.9459 1189.6177 1215.6354 1220.9656 1281.2835 1307.0645 1315.9341 1344.4652 1377.4269 1383.6307 1387.2495 1431.3014 1442.0943 1447.7151 1455.5018 1463.7540 1470.4639 1487.7394 1594.8618 1615.6360 1617.6246 1647.7792 2980.7245 2993.5124 3009.4753 3036.2787 3065.2495 3094.1613 3101.9915 3119.7643 3123.5815 3128.1818 3128.6497 3140.4159 3151.5280 3166.1814 4.3962 4.0738 6.6275 5.5147 4.0845 4.3897 3.6094 1.1162 3.3027 1.4377 5.7491 2.0164 3.6890 3.7797 2.4540 2.8029 3.7194 3.6438 3.4990 3.1090 4.3550 3.8281 6.4096 5.1074 1.7757 2.0269 3.2475 3.2758 3.5857 1.2518 1.8799 2.1339 2.1157 1.3953 2.4335 4.4427 1.3700 1.9838 2.2144 1.8485 1.5973 1.8565 1.9904 1.9617 1.0560 2.1193 1.1474 1.7960 2.1142 1.4836 1.6973 1.2927 1.4637 1.2620 1.4298 3.6154 1.0875 2.1536 1.0609 1.0718 1.0842 1.0457 2.2605 6.2688 7.4825 7.2225 7.8124 1.0383 1.0349 1.0633 1.0861 1.0943 1.0992 1.1014 1.0870 1.0981 1.0866 1.1011 1.0916 1.0962 1.1016 0.0000 0.0016 0.0052 0.0079 0.0162 0.0271 0.0447 0.0166 0.0626 0.0435 0.2110 0.0771 0.2028 0.2686 0.2092 0.2666 0.4885 0.4929 0.5863 0.5220 0.8315 0.7905 1.4353 1.4686 0.5184 0.6982 1.1696 1.2008 1.4020 0.5368 0.8462 1.0622 1.0647 0.7836 1.3818 2.5759 0.8038 1.1966 1.3727 1.1591 1.0377 1.2579 1.4193 1.4277 0.8574 1.7414 0.9567 1.5637 1.8570 1.4350 1.7084 1.3189 1.5589 1.4107 1.6127 4.0994 1.3126 2.6387 1.3101 1.3378 1.3687 1.3322 2.9479 9.3947 11.5076 11.1350 12.4977 5.4350 5.4642 5.6741 5.8995 6.0576 6.2005 6.2443 6.2335 6.3125 6.2645 6.3502 6.3430 6.4148 6.5063 1.5484 0.2684 2.2489 3.8724 2.4912 0.4104 2.1117 0.5613 4.2900 4.9802 3.6159 7.3096 0.4072 0.2713 5.4224 0.8423 4.7398 7.9978 3.4764 23.4637 21.2006 0.7818 0.5479 9.8224 49.6691 68.0797 0.7085 5.5585 1.5012 0.0551 20.6891 11.4202 30.6338 0.0912 25.0027 1.9495 0.2021 25.4885 42.2207 9.1543 151.7027 10.8722 228.8965 3.9890 1.1424 306.0055 14.5674 11.8045 59.8806 129.6147 9.8337 11.7993 4.5752 85.5534 17.5637 3.0401 15.9863 6.0436 34.3293 26.9295 2.1257 15.1838 11.5549 17.6261 128.3285 100.1434 101.8638 7.1484 13.3047 3.3823 5.3156 6.2982 23.3629 21.0074 6.6389 3.9313 0.0050 6.8887 17.7474 34.5311 18.4627 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.09 -0.05 0.00 0.07 0.01 0.19 -0.03 -0.13 -0.01 0.06 -0.05 -0.04 0.01 -0.01 0.06 0.03 -0.09 -0.06 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